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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Materials Data on Ce2(WO4)3 by Materials Project

Ce2(WO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.56 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.85 Å) W–O bond length. In the second W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Ce(WO4)2 by Materials Project

Ce(WO4)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six WO4 tetrahedra. There are three shorter (2.23 Å) and three longer (2.27 Å) Ce–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form distorted WO4 tetrahedra that share corners with three equivalent CeO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There is one shorter (1.75 Å) and three longer (1.85 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent CeO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There is one shorter (1.78 Å) and three longer (1.83 Å) W–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ce4+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Ce2WO6 by Materials Project

Ce2WO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ce3+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with four equivalent CeO6 octahedra, corners with four equivalent WO6 octahedra, an edgeedge with one CeO6 octahedra, and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Ce–O bond distances ranging from 2.25–2.29 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with eight equivalent CeO6 octahedra and edges with two equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are two shorter (2.08 Å) and four longer (2.09 Å) W–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ce3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(WO4)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2WO6 by Materials Project

Ce2WO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.53 Å. In the second Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.62 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.75 Å. W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.93–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ce3+ and one W6+ atom. In the fourth O2- site, O2- is bonded to four Ce3+ atoms to form distorted OCe4 tetrahedra that share corners with six OCe4 tetrahedra and edges with four OCe3W tetrahedra. In the fifth O2- site, O2- is bonded to three Ce3+ and one W6+ atom to form a mixture of edge and corner-sharing OCe3W tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(WO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(WO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗